Sun, Fufei ; Maris, Assimo ; Evangelisti, Luca ; Song, Wentao ; Melandri, Sonia ; Morán, Jose Ricardo ; Calabrese, Camilla ; Lesarri, Alberto ; Grabow, Jens-Uwe
(2026)
Conformational data of 2chloropropionic acid.
University of Bologna.
DOI 10.6092/unibo/amsacta/8723.
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Abstract
The conformational landscape of 3-chloropropionic acid was investigated using quantum-chemical calculations. Three distinct conformers were identified and subsequently optimized at the B3LYP-D3(BJ)/def2-TZVP level of theory. The rotational spectra of the different conformers were analyzed using the SPFIT/SPCAT suite, and the resulting spectroscopic parameters are reported. For each conformer, the most abundant isomer and its 37Cl isotopologue in natural abundance were observed and assigned.
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